6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C21H20ClN3O3S — CID 156906295

IUPAC6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H20ClN3O3S/c1-2-29(27,28)25-12-15-7-8-16(22)9-18(15)19(13-25)21(26)24-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19H,2,12-13H2,1H3,(H,24,26)
InChIKeyQWMBVZGCWHTXFR-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.78
Rot. Bonds4

About 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906295) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906295
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H20ClN3O3S/c1-2-29(27,28)25-12-15-7-8-16(22)9-18(15)19(13-25)21(26)24-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19H,2,12-13H2,1H3,(H,24,26)
InChIKeyQWMBVZGCWHTXFR-UHFFFAOYSA-N
XLogP3.78
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

MAT-POS-e194df51-1
CID 156906151
EDJ-MED-b7309adf-1
CID 156906267
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906712
RAL-THA-2d450e86-14
CID 156906720
PET-UNK-dd44aeb6-1
CID 156907011
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
(4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169423078
MAT-POS-5cd9ea36-11
CID 169423132
MAT-POS-5cd9ea36-9
CID 169423147
EDJ-MED-be9e6f63-2
CID 169423155

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906295) is 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is QWMBVZGCWHTXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-2-29(27,28)25-12-15-7-8-16(22)9-18(15)19(13-25)21(26)24-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19H,2,12-13H2,1H3,(H,24,26).
What are the key properties of 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).